This paper presents a method for characterizing the formation energy of Stone–Wales
defect transformation in deforming carbon nanotubes. A formula is derived to show
that the structural energy variation consists of the change of atomic potential due to
bond reconfiguration in a local defective region, and an elastic correction that
represents the influence of the remaining system. The advantage of the method lies in
its computational efficiency. Specifically, global optimization for the configuration of
the defective tube is eliminated. We use the method to investigate the formation
energy distribution in nonuniformly deforming nanotubes, and to study the energetic
interaction between multiple defects. Accuracy of the method is also assessed through
numerical experiments.
